Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate - ≥97% , CAS No.51535-00-3

CAS: 51535-00-3 Cat. No.: M170713 Peso molecular: 233.26 Número EC: 257-257-9

GRADE & PURITY ≥97%

Synonyms

(Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one | 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester | AMY2439 | methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;Methyl 1-B

Storage

Room temperature

Shipped In

Normal

Descripción general

Enantiomeric separation of methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate has been achieved using methylchlorophenyl carbamate of cellulose and of amylose as polysaccharide chiral stationary phases by HPLC

Specifications

Sinónimos

(Z)-3-amino-1-[3-(trifluoromethyl)-6, 8-dihydro-5H-[1, 2, 4]triazolo[4, 3-a]pyrazin-7-yl]-4-(2, 4, 5-trifluorophenyl)but-2-en-1-one | 1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester | AMY2439 | methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate;Methyl 1-B

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488187156
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187156
• Sonrisas canónicas: COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
• IUPAC Name: methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
• InChIKey: WTRWSSDZHQOPJI-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
• Isómeros SMILES: COC(=O)C1CC(=O)N(C1)CC2=CC=CC=C2
• WGK Alemania: 3
• Peso molecular: 233.26
• Reaxy-Rn: 221466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=221466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Pyrrolidones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Pyrrolidones
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxoprolines
• Alternative Parents: Pyrrolidine carboxylic acids Pyrrolidine-2-ones N-alkylpyrrolidines Benzene and substituted derivatives Tertiary carboxylic acid amides Methyl esters Lactams Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oxoproline - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Monocyclic benzene moiety - 2-pyrrolidone - Benzenoid - N-alkylpyrrolidine - Tertiary carboxylic acid amide - Methyl ester - Carboxamide group - Carboxylic acid ester - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxoprolines. These are compounds containing an oxoproline moiety, which consists of a pyrrolidine ring bearing a carboxylic acid group at the ring position 2, and a ketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

HepG2 (196354 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Plasmodium falciparum (966862 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 63-66°C
• Peso molecular: 233.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1